(4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C119H139N17O29 — CID 157290494

About (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157290494) has the molecular formula C119H139N17O29 and a molecular weight of 2271.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 157290494
• Molecular Formula: C119H139N17O29
• Molecular Weight: 2271.51 g/mol
• Exact Mass: 2269.99
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(-c2ccoc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(CN2CCN(Cc3ccccc3)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(CNCc2cccn2C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C35H43N5O7.C30H37N5O7.C27H30N4O7.C27H29N3O8/c1-37(2)24-16-21(18-40-12-10-39(11-13-40)17-19-8-6-5-7-9-19)29(41)26-22(24)14-20-15-23-28(38(3)4)31(43)27(34(36)46)33(45)35(23,47)32(44)25(20)30(26)42;1-33(2)19-11-15(12-32-13-16-7-6-8-35(16)5)24(36)21-17(19)9-14-10-18-23(34(3)4)26(38)22(29(31)41)28(40)30(18,42)27(39)20(14)25(21)37;1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37;1-29(2)16-9-13(11-5-6-38-10-11)21(31)18-14(16)7-12-8-15-20(30(3)4)23(33)19(26(28)36)25(35)27(15,37)24(34)17(12)22(18)32/h5-9,16,20,23,28,41-42,45,47H,10-15,17-18H2,1-4H3,(H2,36,46);6-8,11,14,18,23,32,36-37,40,42H,9-10,12-13H2,1-5H3,(H2,31,41);3-7,13,16,21,29-30,32-33,36,38H,8-11H2,1-2H3,(H2,28,37);5-6,9-10,12,15,20,31-32,35,37H,7-8H2,1-4H3,(H2,28,36)/t20-,23-,28-,35-;14-,18-,23-,30-;13-,16-,21-,27-;12-,15-,20-,27-/m0000/s1
• InChIKey: YWBDLBCYBCLDCS-IVKOQMBRSA-N
• XLogP: 3.88
• TPSA: 719.68 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 41
• Rotatable Bonds: 24
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157290494) is (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(-c2ccoc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(CN2CCN(Cc3ccccc3)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(CNCc2cccn2C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is YWBDLBCYBCLDCS-IVKOQMBRSA-N. The full InChI is InChI=1S/C35H43N5O7.C30H37N5O7.C27H30N4O7.C27H29N3O8/c1-37(2)24-16-21(18-40-12-10-39(11-13-40)17-19-8-6-5-7-9-19)29(41)26-22(24)14-20-15-23-28(38(3)4)31(43)27(34(36)46)33(45)35(23,47)32(44)25(20)30(26)42;1-33(2)19-11-15(12-32-13-16-7-6-8-35(16)5)24(36)21-17(19)9-14-10-18-23(34(3)4)26(38)22(29(31)41)28(40)30(18,42)27(39)20(14)25(21)37;1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37;1-29(2)16-9-13(11-5-6-38-10-11)21(31)18-14(16)7-12-8-15-20(30(3)4)23(33)19(26(28)36)25(35)27(15,37)24(34)17(12)22(18)32/h5-9,16,20,23,28,41-42,45,47H,10-15,17-18H2,1-4H3,(H2,36,46);6-8,11,14,18,23,32,36-37,40,42H,9-10,12-13H2,1-5H3,(H2,31,41);3-7,13,16,21,29-30,32-33,36,38H,8-11H2,1-2H3,(H2,28,37);5-6,9-10,12,15,20,31-32,35,37H,7-8H2,1-4H3,(H2,28,36)/t20-,23-,28-,35-;14-,18-,23-,30-;13-,16-,21-,27-;12-,15-,20-,27-/m0000/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2271.51 g/mol, XLogP of 3.88, 24 rotatable bonds, 23 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157290494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).